Material:

FeP4

ID:

MMD-1232

Explore database:

Compounds with the same formula: FeP4 (3 entries found)
Compounds with the same elements: Fe-P (11 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

20

Hermann-Mauguin

C222_1

Hall

C 2c 2

Point group

222

Structure data:

Normalized formula

FeP4

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.0094

b (Å)

10.2398

c (Å)

5.5345

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

283.895

Density (g/cm3)

4.205

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-364.9 meV/atom

Formation energy above hull

13.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeP4

3 entries found

Compounds with the same elements: Fe-P

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4b 0.000000 0.825842 0.750000 -0.00 . .
2 Fe 4b 0.500000 0.674158 0.250000 0.00 . .
3 Fe 4b 0.500000 0.325842 0.750000 0.00 . .
4 Fe 4b 0.000000 0.174158 0.250000 -0.00 . .
5 P 8c 0.819665 0.817007 0.132672 -0.00 . .
6 P 8c 0.288060 0.981609 0.801722 -0.00 . .
7 P 8c 0.680335 0.682993 0.632672 -0.00 . .
8 P 8c 0.788060 0.518391 0.198278 -0.00 . .
9 P 8c 0.319665 0.682993 0.867328 -0.00 . .
10 P 8c 0.180335 0.817007 0.367328 -0.00 . .
11 P 8c 0.211940 0.518391 0.301722 -0.00 . .
12 P 8c 0.711940 0.981609 0.698278 -0.00 . .
13 P 8c 0.319665 0.317007 0.132672 -0.00 . .
14 P 8c 0.788060 0.481609 0.801722 -0.00 . .
15 P 8c 0.180335 0.182993 0.632672 -0.00 . .
16 P 8c 0.288060 0.018391 0.198278 -0.00 . .
17 P 8c 0.819665 0.182993 0.867328 -0.00 . .
18 P 8c 0.680335 0.317007 0.367328 -0.00 . .
19 P 8c 0.711940 0.018391 0.301722 -0.00 . .
20 P 8c 0.211940 0.481609 0.698278 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 4b 2 Fe 4b 4.04 .
1 Fe 4b 3 Fe 4b 5.70 .
1 Fe 4b 4 Fe 4b 4.51 .
1 Fe 4b 5 P 8c 2.30 .
1 Fe 4b 6 P 8c 2.17 .
1 Fe 4b 7 P 8c 2.26 .
1 Fe 4b 8 P 8c 4.15 .
1 Fe 4b 9 P 8c 2.26 .
1 Fe 4b 10 P 8c 2.30 .
1 Fe 4b 11 P 8c 4.15 .
1 Fe 4b 12 P 8c 2.17 .
1 Fe 4b 13 P 8c 5.69 .
1 Fe 4b 14 P 8c 3.69 .
1 Fe 4b 15 P 8c 3.82 .
1 Fe 4b 16 P 8c 3.48 .
1 Fe 4b 17 P 8c 3.82 .
1 Fe 4b 18 P 8c 5.69 .
1 Fe 4b 19 P 8c 3.48 .
1 Fe 4b 20 P 8c 3.69 .
2 Fe 4b 3 Fe 4b 4.51 .
2 Fe 4b 4 Fe 4b 5.70 .
2 Fe 4b 5 P 8c 2.26 .
2 Fe 4b 6 P 8c 4.15 .
2 Fe 4b 7 P 8c 2.30 .
2 Fe 4b 8 P 8c 2.17 .
2 Fe 4b 9 P 8c 2.30 .
2 Fe 4b 10 P 8c 2.26 .
2 Fe 4b 11 P 8c 2.17 .
2 Fe 4b 12 P 8c 4.15 .
2 Fe 4b 13 P 8c 3.82 .
2 Fe 4b 14 P 8c 3.48 .
2 Fe 4b 15 P 8c 5.69 .
2 Fe 4b 16 P 8c 3.69 .
2 Fe 4b 17 P 8c 5.69 .
2 Fe 4b 18 P 8c 3.82 .
2 Fe 4b 19 P 8c 3.69 .
2 Fe 4b 20 P 8c 3.48 .
3 Fe 4b 4 Fe 4b 4.04 .
3 Fe 4b 5 P 8c 5.69 .
3 Fe 4b 6 P 8c 3.69 .
3 Fe 4b 7 P 8c 3.82 .
3 Fe 4b 8 P 8c 3.48 .
3 Fe 4b 9 P 8c 3.82 .
3 Fe 4b 10 P 8c 5.69 .
3 Fe 4b 11 P 8c 3.48 .
3 Fe 4b 12 P 8c 3.69 .
3 Fe 4b 13 P 8c 2.30 .
3 Fe 4b 14 P 8c 2.17 .
3 Fe 4b 15 P 8c 2.26 .
3 Fe 4b 16 P 8c 4.15 .
3 Fe 4b 17 P 8c 2.26 .
3 Fe 4b 18 P 8c 2.30 .
3 Fe 4b 19 P 8c 4.15 .
3 Fe 4b 20 P 8c 2.17 .
4 Fe 4b 5 P 8c 3.82 .
4 Fe 4b 6 P 8c 3.48 .
4 Fe 4b 7 P 8c 5.69 .
4 Fe 4b 8 P 8c 3.69 .
4 Fe 4b 9 P 8c 5.69 .
4 Fe 4b 10 P 8c 3.82 .
4 Fe 4b 11 P 8c 3.69 .
4 Fe 4b 12 P 8c 3.48 .
4 Fe 4b 13 P 8c 2.26 .
4 Fe 4b 14 P 8c 4.15 .
4 Fe 4b 15 P 8c 2.30 .
4 Fe 4b 16 P 8c 2.17 .
4 Fe 4b 17 P 8c 2.30 .
4 Fe 4b 18 P 8c 2.26 .
4 Fe 4b 19 P 8c 2.17 .
4 Fe 4b 20 P 8c 4.15 .
5 P 8c 6 P 8c 3.42 .
5 P 8c 7 P 8c 3.17 .
5 P 8c 8 P 8c 3.08 .
5 P 8c 9 P 8c 3.21 .
5 P 8c 10 P 8c 2.23 .
5 P 8c 11 P 8c 3.75 .
5 P 8c 12 P 8c 2.99 .
5 P 8c 13 P 8c 5.70 .
5 P 8c 14 P 8c 3.90 .
5 P 8c 15 P 8c 5.00 .
5 P 8c 16 P 8c 3.14 .
5 P 8c 17 P 8c 4.03 .
5 P 8c 18 P 8c 5.33 .
5 P 8c 19 P 8c 2.33 .
5 P 8c 20 P 8c 4.63 .
6 P 8c 7 P 8c 3.75 .
6 P 8c 8 P 8c 5.80 .
6 P 8c 9 P 8c 3.08 .
6 P 8c 10 P 8c 2.99 .
6 P 8c 11 P 8c 5.50 .
6 P 8c 12 P 8c 2.20 .
6 P 8c 13 P 8c 3.90 .
6 P 8c 14 P 8c 5.70 .
6 P 8c 15 P 8c 2.33 .
6 P 8c 16 P 8c 2.23 .
6 P 8c 17 P 8c 3.14 .
6 P 8c 18 P 8c 4.63 .
6 P 8c 19 P 8c 3.51 .
6 P 8c 20 P 8c 5.17 .
7 P 8c 8 P 8c 2.99 .
7 P 8c 9 P 8c 2.23 .
7 P 8c 10 P 8c 3.21 .
7 P 8c 11 P 8c 3.42 .
7 P 8c 12 P 8c 3.08 .
7 P 8c 13 P 8c 5.00 .
7 P 8c 14 P 8c 2.33 .
7 P 8c 15 P 8c 5.70 .
7 P 8c 16 P 8c 4.63 .
7 P 8c 17 P 8c 5.33 .
7 P 8c 18 P 8c 4.03 .
7 P 8c 19 P 8c 3.90 .
7 P 8c 20 P 8c 3.14 .
8 P 8c 9 P 8c 3.42 .
8 P 8c 10 P 8c 3.75 .
8 P 8c 11 P 8c 2.20 .
8 P 8c 12 P 8c 5.50 .
8 P 8c 13 P 8c 3.14 .
8 P 8c 14 P 8c 2.23 .
8 P 8c 15 P 8c 4.63 .
8 P 8c 16 P 8c 5.70 .
8 P 8c 17 P 8c 3.90 .
8 P 8c 18 P 8c 2.33 .
8 P 8c 19 P 8c 5.17 .
8 P 8c 20 P 8c 3.51 .
9 P 8c 10 P 8c 3.17 .
9 P 8c 11 P 8c 2.99 .
9 P 8c 12 P 8c 3.75 .
9 P 8c 13 P 8c 4.03 .
9 P 8c 14 P 8c 3.14 .
9 P 8c 15 P 8c 5.33 .
9 P 8c 16 P 8c 3.90 .
9 P 8c 17 P 8c 5.70 .
9 P 8c 18 P 8c 5.00 .
9 P 8c 19 P 8c 4.63 .
9 P 8c 20 P 8c 2.33 .
10 P 8c 11 P 8c 3.08 .
10 P 8c 12 P 8c 3.42 .
10 P 8c 13 P 8c 5.33 .
10 P 8c 14 P 8c 4.63 .
10 P 8c 15 P 8c 4.03 .
10 P 8c 16 P 8c 2.33 .
10 P 8c 17 P 8c 5.00 .
10 P 8c 18 P 8c 5.70 .
10 P 8c 19 P 8c 3.14 .
10 P 8c 20 P 8c 3.90 .
11 P 8c 12 P 8c 5.80 .
11 P 8c 13 P 8c 2.33 .
11 P 8c 14 P 8c 3.51 .
11 P 8c 15 P 8c 3.90 .
11 P 8c 16 P 8c 5.17 .
11 P 8c 17 P 8c 4.63 .
11 P 8c 18 P 8c 3.14 .
11 P 8c 19 P 8c 5.70 .
11 P 8c 20 P 8c 2.23 .
12 P 8c 13 P 8c 4.63 .
12 P 8c 14 P 8c 5.17 .
12 P 8c 15 P 8c 3.14 .
12 P 8c 16 P 8c 3.51 .
12 P 8c 17 P 8c 2.33 .
12 P 8c 18 P 8c 3.90 .
12 P 8c 19 P 8c 2.23 .
12 P 8c 20 P 8c 5.70 .
13 P 8c 14 P 8c 3.42 .
13 P 8c 15 P 8c 3.17 .
13 P 8c 16 P 8c 3.08 .
13 P 8c 17 P 8c 3.21 .
13 P 8c 18 P 8c 2.23 .
13 P 8c 19 P 8c 3.75 .
13 P 8c 20 P 8c 2.99 .
14 P 8c 15 P 8c 3.75 .
14 P 8c 16 P 8c 5.80 .
14 P 8c 17 P 8c 3.08 .
14 P 8c 18 P 8c 2.99 .
14 P 8c 19 P 8c 5.50 .
14 P 8c 20 P 8c 2.20 .
15 P 8c 16 P 8c 2.99 .
15 P 8c 17 P 8c 2.23 .
15 P 8c 18 P 8c 3.21 .
15 P 8c 19 P 8c 3.42 .
15 P 8c 20 P 8c 3.08 .
16 P 8c 17 P 8c 3.42 .
16 P 8c 18 P 8c 3.75 .
16 P 8c 19 P 8c 2.20 .
16 P 8c 20 P 8c 5.50 .
17 P 8c 18 P 8c 3.17 .
17 P 8c 19 P 8c 2.99 .
17 P 8c 20 P 8c 3.75 .
18 P 8c 19 P 8c 3.08 .
18 P 8c 20 P 8c 3.42 .
19 P 8c 20 P 8c 5.80 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-568328
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